3-propyl-1,3-benzothiazol-3-ium-2-amine

C10H13N2S+ — CID 52904080

IUPAC3-propyl-1,3-benzothiazol-3-ium-2-amine
SMILESCCC[n+]1c(N)sc2ccccc21
InChIInChI=1S/C10H12N2S/c1-2-7-12-8-5-3-4-6-9(8)13-10(12)11/h3-6,11H,2,7H2,1H3/p+1
InChIKeyMQHVXSGCJWZXOK-UHFFFAOYSA-O
MW193.30 g/mol
LogP2.18
Rot. Bonds2

About 3-propyl-1,3-benzothiazol-3-ium-2-amine

3-propyl-1,3-benzothiazol-3-ium-2-amine (PubChem CID 52904080) has the molecular formula C10H13N2S+ and a molecular weight of 193.30 g/mol. Its IUPAC name is 3-propyl-1,3-benzothiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-propyl-1,3-benzothiazol-3-ium-2-amine
PubChem CID52904080
Molecular FormulaC10H13N2S+
Molecular Weight193.30 g/mol
Exact Mass193.08
IUPAC Name3-propyl-1,3-benzothiazol-3-ium-2-amine
SMILESCCC[n+]1c(N)sc2ccccc21
InChIInChI=1S/C10H12N2S/c1-2-7-12-8-5-3-4-6-9(8)13-10(12)11/h3-6,11H,2,7H2,1H3/p+1
InChIKeyMQHVXSGCJWZXOK-UHFFFAOYSA-O
XLogP2.18
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904081
3-[12-(2-amino-1,3-benzothiazol-3-ium-3-yl)dodecyl]-1,3-benzothiazol-3-ium-2-amine;bis(2-hydroxy-2-oxoacetate)
CID 11319729
3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine
CID 163408719
2-(2-amino-6-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 140958351
3-ethyl-1,3-benzothiazol-3-ium-2-thiol
CID 20589270
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine
CID 10661835
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
CID 54084639
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
CID 15666157
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1,3-benzothiazol-3-ium-2-amine?
The IUPAC name of 3-propyl-1,3-benzothiazol-3-ium-2-amine (CID 52904080) is 3-propyl-1,3-benzothiazol-3-ium-2-amine.
What is the SMILES notation for 3-propyl-1,3-benzothiazol-3-ium-2-amine?
The canonical SMILES for 3-propyl-1,3-benzothiazol-3-ium-2-amine is CCC[n+]1c(N)sc2ccccc21.
What is the InChIKey of 3-propyl-1,3-benzothiazol-3-ium-2-amine?
The InChIKey is MQHVXSGCJWZXOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2S/c1-2-7-12-8-5-3-4-6-9(8)13-10(12)11/h3-6,11H,2,7H2,1H3/p+1.
What are the key properties of 3-propyl-1,3-benzothiazol-3-ium-2-amine?
3-propyl-1,3-benzothiazol-3-ium-2-amine has a molecular weight of 193.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1,3-benzothiazol-3-ium-2-amine is sourced from PubChem (CID 52904080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).